[(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate

C13H22N2O5 — CID 100923101

IUPAC[(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H](O)[C@@H](N)C=C(CN)[C@@H]1COC(C)=O
InChIInChI=1S/C13H22N2O5/c1-7(16)19-5-10-9(4-14)3-12(15)13(18)11(10)6-20-8(2)17/h3,10-13,18H,4-6,14-15H2,1-2H3/t10-,11-,12-,13-/m0/s1
InChIKeyMMVVYUQTVDFMGJ-CYDGBPFRSA-N
MW286.33 g/mol
LogP-1.07
Rot. Bonds5

About [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate

[(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate (PubChem CID 100923101) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate
PubChem CID100923101
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name[(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H](O)[C@@H](N)C=C(CN)[C@@H]1COC(C)=O
InChIInChI=1S/C13H22N2O5/c1-7(16)19-5-10-9(4-14)3-12(15)13(18)11(10)6-20-8(2)17/h3,10-13,18H,4-6,14-15H2,1-2H3/t10-,11-,12-,13-/m0/s1
InChIKeyMMVVYUQTVDFMGJ-CYDGBPFRSA-N
XLogP-1.07
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate (CID 100923101) is [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate is CC(=O)OC[C@@H]1[C@H](O)[C@@H](N)C=C(CN)[C@@H]1COC(C)=O.
What is the InChIKey of [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate?
The InChIKey is MMVVYUQTVDFMGJ-CYDGBPFRSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-7(16)19-5-10-9(4-14)3-12(15)13(18)11(10)6-20-8(2)17/h3,10-13,18H,4-6,14-15H2,1-2H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate?
[(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate has a molecular weight of 286.33 g/mol, XLogP of -1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-amino-3-(aminomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 100923101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).